(2S,4S)-4-amino-1-{2-[(prop-2-en-1-yl)amino]benzoyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 718657
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C(=O)c2c(NCC=C)cccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C18H26N4O2/c1-4-9-20-15-8-6-5-7-14(15)18(24)22-11-13(19)10-16(22)17(23)21-12(2)3/h4-8,12-13,16,20H,1,9-11,19H2,2-3H3,(H,21,23)/t13-,16-/m0/s1
• InChIKey: LZRDMBWDLUFRPM-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{2-[(prop-2-en-1-yl)amino]benzoyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[2-(prop-2-en-1-ylamino)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-[2-(allylamino)benzoyl]-4-amino-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3
• Log P: 0.36
• LOG S: -1.92

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.359415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7836268
• LogD (pH = 7.4): -0.58104414
• Log P: 1.1565403
• Molar Refractivity: 96.5189 cm^3
• Polarizability: 36.322945 Å^3
• Polar Surface Area: 87.46 Å^2